REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ae7_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.307 177.300 0.011 0.000 1.155 9 P CA 0.000 63.108 63.100 0.012 0.000 0.800 9 P CB 0.000 31.707 31.700 0.012 0.000 0.726 10 R N 2.059 122.568 120.500 0.015 0.000 2.607 10 R HA 0.413 4.752 4.340 -0.001 0.000 0.278 10 R C 0.141 176.451 176.300 0.017 0.000 1.637 10 R CA -0.522 55.585 56.100 0.012 0.000 1.325 10 R CB 0.745 31.052 30.300 0.011 0.000 1.211 10 R HN 0.530 nan 8.270 nan 0.000 0.565 11 I N -0.958 119.620 120.570 0.013 0.000 2.529 11 I HA 0.418 4.587 4.170 -0.001 0.000 0.284 11 I C -0.078 176.033 176.117 -0.009 0.000 1.082 11 I CA -0.467 60.846 61.300 0.020 0.000 1.406 11 I CB 0.815 38.828 38.000 0.022 0.000 1.405 11 I HN 0.073 nan 8.210 nan 0.000 0.548 12 K N 5.488 125.883 120.400 -0.008 0.000 2.345 12 K HA 0.460 4.780 4.320 -0.001 0.000 0.255 12 K C -1.169 175.306 176.600 -0.208 0.000 0.934 12 K CA -0.604 55.596 56.287 -0.145 0.000 0.801 12 K CB 1.564 33.946 32.500 -0.197 0.000 1.137 12 K HN 0.605 nan 8.250 nan 0.000 0.424 13 K N 3.548 123.779 120.400 -0.283 0.000 2.234 13 K HA 0.328 4.647 4.320 -0.001 0.000 0.282 13 K C -0.925 175.444 176.600 -0.385 0.000 1.039 13 K CA -0.296 55.876 56.287 -0.193 0.000 0.928 13 K CB 0.649 33.084 32.500 -0.110 0.000 1.039 13 K HN 0.371 nan 8.250 nan 0.000 0.470 14 F N 1.272 121.251 119.950 0.049 0.000 2.477 14 F HA 0.369 4.895 4.527 -0.001 0.000 0.335 14 F C 0.098 175.921 175.800 0.038 0.000 1.130 14 F CA -0.907 57.124 58.000 0.052 0.000 0.948 14 F CB 1.837 40.887 39.000 0.083 0.000 1.154 14 F HN 0.463 nan 8.300 nan 0.000 0.439 15 A N 5.952 128.862 122.820 0.149 0.000 2.253 15 A HA 0.785 5.104 4.320 -0.001 0.000 0.316 15 A C -0.620 176.956 177.584 -0.013 0.000 1.327 15 A CA -0.413 51.649 52.037 0.042 0.000 0.917 15 A CB -0.070 18.933 19.000 0.006 0.000 1.162 15 A HN 0.744 nan 8.150 nan 0.000 0.535 16 I N 1.983 122.546 120.570 -0.012 0.000 2.474 16 I HA 0.208 4.377 4.170 -0.001 0.000 0.294 16 I C -0.504 175.545 176.117 -0.114 0.000 1.005 16 I CA -0.861 60.412 61.300 -0.045 0.000 1.113 16 I CB 1.715 39.772 38.000 0.095 0.000 1.289 16 I HN 0.720 nan 8.210 nan 0.000 0.436 17 Y N 6.703 126.814 120.300 -0.314 0.000 2.544 17 Y HA 0.220 4.769 4.550 -0.001 0.000 0.330 17 Y C -0.200 175.624 175.900 -0.128 0.000 1.136 17 Y CA 0.297 58.251 58.100 -0.243 0.000 1.417 17 Y CB 0.272 38.604 38.460 -0.213 0.000 1.229 17 Y HN 0.420 nan 8.280 nan 0.000 0.532 18 R N 5.736 125.902 120.500 -0.557 0.000 2.574 18 R HA 0.235 4.575 4.340 -0.001 0.000 0.288 18 R C -2.177 173.868 176.300 -0.424 0.000 1.004 18 R CA -0.858 54.992 56.100 -0.417 0.000 0.895 18 R CB 1.690 31.704 30.300 -0.476 0.000 1.191 18 R HN 0.904 nan 8.270 nan 0.000 0.444 19 W N 2.749 123.890 121.300 -0.264 0.000 3.405 19 W HA 0.229 4.888 4.660 -0.001 0.000 0.329 19 W C -1.475 175.053 176.519 0.015 0.000 1.142 19 W CA -0.566 56.716 57.345 -0.104 0.000 1.235 19 W CB 1.469 30.893 29.460 -0.059 0.000 1.341 19 W HN 0.455 nan 8.180 nan 0.000 0.481 20 D N 7.380 127.418 120.400 -0.603 0.000 2.392 20 D HA 0.402 5.041 4.640 -0.001 0.000 0.228 20 D C -1.237 174.428 176.300 -1.058 0.000 1.074 20 D CA -2.153 51.489 54.000 -0.597 0.000 0.838 20 D CB 2.376 43.008 40.800 -0.279 0.000 1.067 20 D HN 0.106 nan 8.370 nan 0.000 0.511 21 P HA -0.000 nan 4.420 nan 0.000 0.229 21 P C 0.018 177.094 177.300 -0.372 0.000 1.160 21 P CA 0.511 63.080 63.100 -0.884 0.000 0.777 21 P CB 0.508 31.932 31.700 -0.459 0.000 0.814 22 D N -0.171 120.058 120.400 -0.285 0.000 2.325 22 D HA 0.051 4.691 4.640 -0.001 0.000 0.225 22 D C 0.554 176.772 176.300 -0.136 0.000 1.096 22 D CA 0.493 54.399 54.000 -0.156 0.000 0.844 22 D CB 0.544 41.277 40.800 -0.111 0.000 0.925 22 D HN 0.276 nan 8.370 nan 0.000 0.513 23 K N 0.728 121.019 120.400 -0.182 0.000 2.397 23 K HA 0.252 4.571 4.320 -0.001 0.000 0.253 23 K C -0.834 175.708 176.600 -0.097 0.000 0.932 23 K CA -0.427 55.785 56.287 -0.125 0.000 0.795 23 K CB 1.744 34.168 32.500 -0.127 0.000 1.159 23 K HN -0.263 nan 8.250 nan 0.000 0.424 24 T N 1.630 116.156 114.554 -0.046 0.000 2.851 24 T HA 0.292 4.641 4.350 -0.001 0.000 0.298 24 T C 0.966 175.668 174.700 0.004 0.000 0.977 24 T CA 0.657 62.751 62.100 -0.009 0.000 1.126 24 T CB 1.058 69.926 68.868 -0.001 0.000 0.916 24 T HN 0.893 nan 8.240 nan 0.000 0.529 25 G N 2.684 111.509 108.800 0.040 0.000 2.176 25 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.253 25 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.253 25 G C -0.050 174.890 174.900 0.066 0.000 0.979 25 G CA -0.132 44.999 45.100 0.052 0.000 0.641 25 G HN 0.773 nan 8.290 nan 0.000 0.530 26 D N 1.471 121.911 120.400 0.067 0.000 2.339 26 D HA 0.403 5.042 4.640 -0.001 0.000 0.256 26 D C 0.889 177.382 176.300 0.322 0.000 1.214 26 D CA 0.090 54.140 54.000 0.084 0.000 0.877 26 D CB 0.461 41.213 40.800 -0.079 0.000 1.111 26 D HN 0.674 nan 8.370 nan 0.000 0.478 27 K N 2.590 123.164 120.400 0.289 0.000 2.123 27 K HA 0.646 4.965 4.320 -0.001 0.000 0.248 27 K C -2.708 174.138 176.600 0.410 0.000 0.969 27 K CA -1.872 54.611 56.287 0.326 0.000 0.882 27 K CB 1.031 33.624 32.500 0.156 0.000 1.080 27 K HN 0.005 nan 8.250 nan 0.000 0.441 28 P HA -0.036 nan 4.420 nan 0.000 0.261 28 P C -1.228 176.068 177.300 -0.007 0.000 1.203 28 P CA 0.431 63.511 63.100 -0.034 0.000 0.767 28 P CB 0.094 31.721 31.700 -0.121 0.000 0.785 29 H N 2.410 121.367 119.070 -0.189 0.000 2.928 29 H HA 0.497 5.052 4.556 -0.001 0.000 0.371 29 H C -0.982 174.250 175.328 -0.159 0.000 1.186 29 H CA -1.163 54.814 56.048 -0.118 0.000 1.134 29 H CB 0.902 30.631 29.762 -0.056 0.000 1.824 29 H HN 0.102 nan 8.280 nan 0.000 0.554 30 M N 1.896 121.459 119.600 -0.062 0.000 2.277 30 M HA 0.292 4.771 4.480 -0.001 0.000 0.350 30 M C -0.098 176.157 176.300 -0.074 0.000 1.180 30 M CA -0.187 55.046 55.300 -0.111 0.000 1.103 30 M CB 1.311 33.891 32.600 -0.034 0.000 1.577 30 M HN 0.720 nan 8.290 nan 0.000 0.459 31 Q N 0.882 120.599 119.800 -0.140 0.000 2.353 31 Q HA 0.516 4.855 4.340 -0.001 0.000 0.268 31 Q C -1.235 174.564 176.000 -0.334 0.000 1.045 31 Q CA -0.400 55.275 55.803 -0.213 0.000 0.811 31 Q CB 1.963 30.565 28.738 -0.227 0.000 1.305 31 Q HN 0.720 nan 8.270 nan 0.000 0.447 32 T N 3.039 117.347 114.554 -0.410 0.000 2.829 32 T HA 0.532 4.881 4.350 -0.001 0.000 0.282 32 T C -1.233 173.165 174.700 -0.504 0.000 0.990 32 T CA -0.260 61.658 62.100 -0.302 0.000 1.028 32 T CB 0.402 69.190 68.868 -0.134 0.000 0.951 32 T HN 0.368 nan 8.240 nan 0.000 0.460 33 Y N 0.836 121.193 120.300 0.095 0.000 2.512 33 Y HA 0.443 4.993 4.550 -0.001 0.000 0.348 33 Y C 0.234 176.226 175.900 0.153 0.000 0.990 33 Y CA -1.351 56.813 58.100 0.106 0.000 1.033 33 Y CB 1.805 40.319 38.460 0.090 0.000 1.259 33 Y HN 0.643 nan 8.280 nan 0.000 0.461 34 E N 3.079 123.440 120.200 0.269 0.000 2.158 34 E HA 0.687 5.036 4.350 -0.001 0.000 0.271 34 E C -1.425 175.292 176.600 0.194 0.000 0.911 34 E CA -0.741 55.774 56.400 0.192 0.000 0.767 34 E CB 2.050 31.811 29.700 0.102 0.000 1.120 34 E HN 0.350 nan 8.360 nan 0.000 0.405 35 I N 2.446 123.145 120.570 0.216 0.000 2.569 35 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 35 I C -0.830 175.369 176.117 0.137 0.000 1.088 35 I CA -0.921 60.488 61.300 0.181 0.000 1.047 35 I CB 1.896 40.031 38.000 0.225 0.000 1.237 35 I HN 0.740 nan 8.210 nan 0.000 0.421 36 D N 5.130 125.583 120.400 0.087 0.000 2.371 36 D HA 0.193 4.832 4.640 -0.001 0.000 0.256 36 D C 1.035 177.375 176.300 0.067 0.000 1.193 36 D CA 0.102 54.140 54.000 0.063 0.000 0.881 36 D CB 1.013 41.839 40.800 0.043 0.000 1.143 36 D HN 0.424 nan 8.370 nan 0.000 0.473 37 L N 3.364 124.624 121.223 0.062 0.000 2.291 37 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 37 L C 1.504 178.398 176.870 0.041 0.000 1.120 37 L CA 0.424 55.301 54.840 0.062 0.000 0.799 37 L CB -0.272 41.819 42.059 0.053 0.000 0.925 37 L HN 0.423 nan 8.230 nan 0.000 0.446 38 N N -0.165 118.554 118.700 0.032 0.000 2.331 38 N HA -0.119 4.621 4.740 -0.001 0.000 0.180 38 N C 1.391 176.914 175.510 0.021 0.000 1.019 38 N CA 0.907 53.971 53.050 0.023 0.000 0.881 38 N CB -0.189 38.309 38.487 0.019 0.000 0.972 38 N HN 0.316 nan 8.380 nan 0.000 0.435 39 N N -0.687 118.027 118.700 0.024 0.000 2.422 39 N HA 0.017 4.756 4.740 -0.001 0.000 0.181 39 N C -0.150 175.370 175.510 0.017 0.000 1.080 39 N CA 0.096 53.157 53.050 0.019 0.000 0.893 39 N CB 0.482 38.980 38.487 0.019 0.000 0.973 39 N HN 0.161 nan 8.380 nan 0.000 0.456 40 C N 0.357 119.671 119.300 0.024 0.000 2.401 40 C HA 0.682 5.141 4.460 -0.001 0.000 0.356 40 C C 1.187 176.188 174.990 0.018 0.000 1.192 40 C CA -0.636 58.393 59.018 0.018 0.000 2.028 40 C CB 0.530 28.289 27.740 0.031 0.000 2.344 40 C HN 0.350 nan 8.230 nan 0.000 0.525 41 G N 2.977 111.782 108.800 0.009 0.000 2.651 41 G HA2 0.397 4.356 3.960 -0.001 0.000 0.260 41 G HA3 0.397 4.356 3.960 -0.001 0.000 0.260 41 G C -1.817 173.094 174.900 0.020 0.000 1.216 41 G CA -0.432 44.674 45.100 0.010 0.000 0.913 41 G HN 0.625 nan 8.290 nan 0.000 0.535 42 P HA 0.014 nan 4.420 nan 0.000 0.220 42 P C 0.823 178.140 177.300 0.029 0.000 1.152 42 P CA 0.856 63.971 63.100 0.025 0.000 0.812 42 P CB 0.184 31.895 31.700 0.018 0.000 0.792 43 M N -1.232 118.378 119.600 0.016 0.000 2.267 43 M HA 0.075 4.554 4.480 -0.001 0.000 0.303 43 M C 1.584 177.884 176.300 -0.000 0.000 1.164 43 M CA -0.517 54.789 55.300 0.011 0.000 1.060 43 M CB 0.323 32.924 32.600 0.001 0.000 1.455 43 M HN -0.306 nan 8.290 nan 0.000 0.483 44 V N 1.106 121.017 119.914 -0.006 0.000 2.358 44 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 44 V C 2.121 178.128 176.094 -0.145 0.000 1.047 44 V CA 1.222 63.497 62.300 -0.042 0.000 1.035 44 V CB -0.773 31.041 31.823 -0.015 0.000 0.658 44 V HN 0.743 nan 8.190 nan 0.000 0.452 45 L N 0.541 121.700 121.223 -0.106 0.000 2.131 45 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 45 L C 2.114 178.921 176.870 -0.106 0.000 1.092 45 L CA 1.924 56.694 54.840 -0.118 0.000 0.759 45 L CB -0.827 41.218 42.059 -0.024 0.000 0.903 45 L HN 0.321 nan 8.230 nan 0.000 0.435 46 D N -0.141 120.214 120.400 -0.074 0.000 2.123 46 D HA -0.195 4.445 4.640 -0.001 0.000 0.196 46 D C 2.156 178.385 176.300 -0.118 0.000 0.992 46 D CA 1.554 55.517 54.000 -0.061 0.000 0.833 46 D CB -0.163 40.618 40.800 -0.031 0.000 0.954 46 D HN 0.509 nan 8.370 nan 0.000 0.455 47 A N 0.548 123.246 122.820 -0.203 0.000 1.929 47 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 47 A C 2.403 179.717 177.584 -0.451 0.000 1.176 47 A CA 0.604 52.424 52.037 -0.361 0.000 0.628 47 A CB -0.642 17.982 19.000 -0.626 0.000 0.816 47 A HN 0.170 nan 8.150 nan 0.000 0.444 48 L N -0.256 120.686 121.223 -0.468 0.000 2.083 48 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 48 L C 2.292 179.001 176.870 -0.269 0.000 1.083 48 L CA 0.697 55.179 54.840 -0.597 0.000 0.752 48 L CB -0.411 41.053 42.059 -0.992 0.000 0.899 48 L HN 0.303 nan 8.230 nan 0.000 0.433 49 I N 0.041 120.579 120.570 -0.053 0.000 2.353 49 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 49 I C 2.524 178.639 176.117 -0.002 0.000 1.119 49 I CA 1.370 62.737 61.300 0.111 0.000 1.417 49 I CB -0.814 37.238 38.000 0.088 0.000 1.078 49 I HN 0.316 nan 8.210 nan 0.000 0.421 50 K N 1.402 121.754 120.400 -0.081 0.000 2.025 50 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 50 K C 2.177 178.711 176.600 -0.110 0.000 1.049 50 K CA 1.650 57.887 56.287 -0.083 0.000 0.933 50 K CB -0.129 32.318 32.500 -0.089 0.000 0.714 50 K HN 0.342 nan 8.250 nan 0.000 0.438 51 I N -0.544 119.906 120.570 -0.200 0.000 2.493 51 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 51 I C 1.983 177.981 176.117 -0.199 0.000 1.160 51 I CA 1.372 62.509 61.300 -0.271 0.000 1.445 51 I CB -0.206 37.454 38.000 -0.567 0.000 1.086 51 I HN -0.048 nan 8.210 nan 0.000 0.433 52 K N 1.535 121.872 120.400 -0.104 0.000 2.057 52 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 52 K C 1.742 178.329 176.600 -0.021 0.000 1.050 52 K CA 1.840 58.121 56.287 -0.009 0.000 0.935 52 K CB -0.280 32.302 32.500 0.137 0.000 0.715 52 K HN 0.380 nan 8.250 nan 0.000 0.439 53 N N 0.065 118.751 118.700 -0.023 0.000 2.376 53 N HA -0.017 4.723 4.740 -0.001 0.000 0.177 53 N C 0.903 176.401 175.510 -0.021 0.000 1.024 53 N CA 0.987 54.025 53.050 -0.019 0.000 0.893 53 N CB 0.370 38.849 38.487 -0.014 0.000 0.980 53 N HN 0.406 nan 8.380 nan 0.000 0.439 54 E N -0.812 119.370 120.200 -0.030 0.000 2.378 54 E HA 0.195 4.544 4.350 -0.001 0.000 0.200 54 E C 1.201 177.795 176.600 -0.011 0.000 0.882 54 E CA -0.029 56.360 56.400 -0.018 0.000 1.061 54 E CB 0.620 30.311 29.700 -0.015 0.000 1.049 54 E HN 0.039 nan 8.360 nan 0.000 0.494 55 I N 0.849 121.402 120.570 -0.029 0.000 2.594 55 I HA 0.068 4.237 4.170 -0.001 0.000 0.237 55 I C 0.472 176.601 176.117 0.020 0.000 1.071 55 I CA 0.872 62.176 61.300 0.007 0.000 1.427 55 I CB -0.562 37.450 38.000 0.020 0.000 1.218 55 I HN -0.022 nan 8.210 nan 0.000 0.444 56 D N 0.238 120.615 120.400 -0.037 0.000 2.542 56 D HA 0.207 4.846 4.640 -0.001 0.000 0.252 56 D C 0.604 176.890 176.300 -0.024 0.000 1.222 56 D CA -0.112 53.894 54.000 0.011 0.000 0.895 56 D CB 1.178 42.052 40.800 0.123 0.000 1.207 56 D HN 0.089 nan 8.370 nan 0.000 0.558 57 S N 1.165 116.866 115.700 0.001 0.000 2.593 57 S HA -0.028 4.441 4.470 -0.001 0.000 0.217 57 S C 1.256 175.862 174.600 0.009 0.000 0.966 57 S CA -0.005 58.194 58.200 -0.002 0.000 0.914 57 S CB -0.022 63.173 63.200 -0.008 0.000 0.776 57 S HN 0.425 nan 8.310 nan 0.000 0.523 58 T N 1.955 116.525 114.554 0.028 0.000 3.055 58 T HA 0.195 4.545 4.350 -0.001 0.000 0.265 58 T C 0.467 175.199 174.700 0.052 0.000 1.111 58 T CA -0.056 62.065 62.100 0.035 0.000 1.118 58 T CB -0.365 68.531 68.868 0.048 0.000 0.909 58 T HN 0.352 nan 8.240 nan 0.000 0.501 59 L N 2.866 124.130 121.223 0.069 0.000 2.455 59 L HA 0.237 4.576 4.340 -0.001 0.000 0.272 59 L C -0.300 176.664 176.870 0.157 0.000 1.174 59 L CA 0.853 55.766 54.840 0.123 0.000 0.869 59 L CB 0.342 42.462 42.059 0.102 0.000 1.130 59 L HN -0.055 nan 8.230 nan 0.000 0.474 60 T N 6.657 121.322 114.554 0.186 0.000 2.840 60 T HA 0.682 5.032 4.350 -0.001 0.000 0.287 60 T C -0.941 173.897 174.700 0.230 0.000 0.991 60 T CA -0.152 62.010 62.100 0.102 0.000 0.964 60 T CB 0.589 69.490 68.868 0.056 0.000 0.954 60 T HN 0.443 nan 8.240 nan 0.000 0.438 61 F N -0.420 119.533 119.950 0.004 0.000 2.686 61 F HA 0.670 5.196 4.527 -0.001 0.000 0.311 61 F C -0.803 175.000 175.800 0.005 0.000 1.128 61 F CA -1.629 56.374 58.000 0.006 0.000 0.946 61 F CB 1.247 40.240 39.000 -0.012 0.000 1.336 61 F HN 0.197 nan 8.300 nan 0.000 0.457 62 R N 2.527 123.126 120.500 0.166 0.000 2.298 62 R HA 0.563 4.902 4.340 -0.001 0.000 0.310 62 R C -0.445 175.935 176.300 0.133 0.000 1.068 62 R CA -0.743 55.402 56.100 0.075 0.000 0.957 62 R CB 0.987 31.340 30.300 0.088 0.000 1.003 62 R HN 0.829 nan 8.270 nan 0.000 0.454 63 R N 0.764 121.281 120.500 0.028 0.000 2.680 63 R HA 0.450 4.790 4.340 -0.001 0.000 0.269 63 R C -1.123 175.185 176.300 0.013 0.000 1.026 63 R CA -0.626 55.513 56.100 0.064 0.000 0.889 63 R CB 1.819 32.189 30.300 0.117 0.000 1.241 63 R HN 0.614 nan 8.270 nan 0.000 0.463 64 S N -0.024 115.692 115.700 0.026 0.000 5.830 64 S HA -0.005 4.464 4.470 -0.001 0.000 0.119 64 S C 1.395 176.004 174.600 0.014 0.000 1.116 64 S CA 0.545 58.752 58.200 0.011 0.000 1.371 64 S CB -0.827 62.380 63.200 0.011 0.000 2.079 64 S HN 0.838 nan 8.310 nan 0.000 0.649 65 C N 4.232 123.542 119.300 0.017 0.000 2.446 65 C HA 0.371 4.830 4.460 -0.001 0.000 0.279 65 C C 1.426 176.426 174.990 0.016 0.000 1.366 65 C CA 1.188 60.215 59.018 0.015 0.000 1.763 65 C CB -1.847 25.902 27.740 0.014 0.000 1.929 65 C HN 0.987 nan 8.230 nan 0.000 0.509 66 R N 1.039 121.552 120.500 0.022 0.000 3.387 66 R HA -0.269 4.070 4.340 -0.001 0.000 0.254 66 R C 0.237 176.545 176.300 0.014 0.000 1.006 66 R CA 1.751 57.863 56.100 0.021 0.000 0.677 66 R CB -2.817 27.497 30.300 0.023 0.000 1.063 66 R HN 0.816 nan 8.270 nan 0.000 0.453 67 E N -1.141 119.066 120.200 0.012 0.000 2.467 67 E HA 0.176 4.526 4.350 -0.001 0.000 0.213 67 E C 1.072 177.675 176.600 0.005 0.000 0.823 67 E CA 0.334 56.739 56.400 0.008 0.000 1.233 67 E CB 0.548 30.253 29.700 0.008 0.000 1.233 67 E HN 0.657 nan 8.360 nan 0.000 0.585 68 G N 1.536 110.339 108.800 0.005 0.000 2.138 68 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.193 68 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.193 68 G C 0.479 175.377 174.900 -0.003 0.000 0.998 68 G CA 0.473 45.573 45.100 0.000 0.000 0.668 68 G HN 0.282 nan 8.290 nan 0.000 0.516 69 I N -2.124 118.447 120.570 0.002 0.000 4.403 69 I HA 0.277 4.446 4.170 -0.001 0.000 0.331 69 I C 2.263 178.386 176.117 0.009 0.000 1.327 69 I CA 0.506 61.807 61.300 0.001 0.000 1.175 69 I CB -0.500 37.502 38.000 0.004 0.000 1.165 69 I HN 0.440 nan 8.210 nan 0.000 0.413 70 C N 0.830 120.138 119.300 0.014 0.000 2.518 70 C HA 0.691 5.150 4.460 -0.001 0.000 0.283 70 C C 1.882 176.889 174.990 0.027 0.000 1.351 70 C CA 0.226 59.256 59.018 0.021 0.000 1.745 70 C CB -0.640 27.113 27.740 0.021 0.000 2.107 70 C HN 0.890 nan 8.230 nan 0.000 0.502 71 G N 1.238 110.051 108.800 0.022 0.000 2.248 71 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.263 71 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.263 71 G C 0.604 175.524 174.900 0.034 0.000 1.082 71 G CA 0.605 45.717 45.100 0.021 0.000 0.863 71 G HN 0.633 nan 8.290 nan 0.000 0.495 72 S N -0.850 114.874 115.700 0.041 0.000 2.387 72 S HA -0.046 4.423 4.470 -0.001 0.000 0.221 72 S C 2.372 177.008 174.600 0.061 0.000 1.041 72 S CA 1.148 59.382 58.200 0.056 0.000 0.959 72 S CB -0.157 63.076 63.200 0.055 0.000 0.843 72 S HN 1.498 nan 8.310 nan 0.000 0.488 73 C N 3.240 122.576 119.300 0.060 0.000 2.327 73 C HA 0.726 5.185 4.460 -0.001 0.000 0.401 73 C C 0.929 175.933 174.990 0.024 0.000 1.297 73 C CA -1.788 57.269 59.018 0.065 0.000 1.628 73 C CB -2.578 25.199 27.740 0.062 0.000 1.787 73 C HN 0.370 nan 8.230 nan 0.000 0.590 74 A N 2.493 125.318 122.820 0.009 0.000 2.438 74 A HA 0.640 4.959 4.320 -0.001 0.000 0.280 74 A C 0.095 177.666 177.584 -0.023 0.000 1.160 74 A CA 0.163 52.185 52.037 -0.024 0.000 0.821 74 A CB -0.206 18.758 19.000 -0.060 0.000 1.101 74 A HN 0.975 nan 8.150 nan 0.000 0.515 75 M N 1.551 121.139 119.600 -0.020 0.000 2.721 75 M HA 0.454 4.933 4.480 -0.001 0.000 0.271 75 M C -0.957 175.343 176.300 -0.000 0.000 1.259 75 M CA -0.911 54.380 55.300 -0.014 0.000 0.835 75 M CB 1.613 34.207 32.600 -0.010 0.000 1.689 75 M HN 0.408 nan 8.290 nan 0.000 0.470 76 N N 2.019 120.732 118.700 0.022 0.000 2.420 76 N HA 0.319 5.058 4.740 -0.001 0.000 0.249 76 N C -1.678 173.885 175.510 0.089 0.000 1.033 76 N CA -0.167 52.913 53.050 0.051 0.000 0.944 76 N CB 0.622 39.141 38.487 0.054 0.000 1.113 76 N HN 0.594 nan 8.380 nan 0.000 0.502 77 I N 3.592 124.201 120.570 0.066 0.000 2.355 77 I HA 0.190 4.359 4.170 -0.001 0.000 0.288 77 I C 0.402 176.566 176.117 0.078 0.000 0.999 77 I CA -0.445 60.901 61.300 0.077 0.000 1.163 77 I CB 0.670 38.701 38.000 0.051 0.000 1.316 77 I HN 0.525 nan 8.210 nan 0.000 0.454 78 N N 4.974 123.738 118.700 0.106 0.000 2.721 78 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 78 N C 0.956 176.502 175.510 0.059 0.000 1.072 78 N CA 1.248 54.349 53.050 0.084 0.000 0.710 78 N CB -1.024 37.496 38.487 0.056 0.000 0.993 78 N HN 1.125 nan 8.380 nan 0.000 0.547 79 G N -1.961 106.874 108.800 0.058 0.000 2.171 79 G HA2 0.047 4.006 3.960 -0.001 0.000 0.238 79 G HA3 0.047 4.006 3.960 -0.001 0.000 0.238 79 G C 0.233 175.151 174.900 0.031 0.000 1.039 79 G CA 0.443 45.558 45.100 0.025 0.000 0.759 79 G HN 1.078 nan 8.290 nan 0.000 0.501 80 G N -0.480 108.341 108.800 0.035 0.000 2.739 80 G HA2 0.521 4.480 3.960 -0.001 0.000 0.292 80 G HA3 0.521 4.480 3.960 -0.001 0.000 0.292 80 G C -0.676 174.237 174.900 0.022 0.000 1.444 80 G CA -0.749 44.367 45.100 0.027 0.000 1.144 80 G HN 0.220 nan 8.290 nan 0.000 0.550 81 N N 2.276 120.985 118.700 0.013 0.000 2.555 81 N HA 0.314 5.053 4.740 -0.001 0.000 0.244 81 N C 0.283 175.783 175.510 -0.015 0.000 1.114 81 N CA -0.024 53.025 53.050 -0.002 0.000 0.963 81 N CB 1.212 39.694 38.487 -0.009 0.000 1.276 81 N HN 0.717 nan 8.380 nan 0.000 0.510 82 T N -2.058 112.490 114.554 -0.010 0.000 2.887 82 T HA 0.556 4.905 4.350 -0.001 0.000 0.292 82 T C 0.179 174.871 174.700 -0.013 0.000 1.087 82 T CA -0.934 61.157 62.100 -0.013 0.000 1.009 82 T CB 1.103 69.968 68.868 -0.006 0.000 1.203 82 T HN 0.099 nan 8.240 nan 0.000 0.518 83 L N 1.503 122.718 121.223 -0.013 0.000 2.416 83 L HA 0.464 4.803 4.340 -0.001 0.000 0.272 83 L C 1.795 178.661 176.870 -0.006 0.000 1.161 83 L CA -0.628 54.207 54.840 -0.009 0.000 0.845 83 L CB 0.590 42.645 42.059 -0.007 0.000 1.119 83 L HN 1.035 nan 8.230 nan 0.000 0.464 84 A N 2.162 124.977 122.820 -0.009 0.000 2.014 84 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 84 A C 2.048 179.623 177.584 -0.015 0.000 1.163 84 A CA 1.324 53.348 52.037 -0.021 0.000 0.652 84 A CB -0.672 18.297 19.000 -0.052 0.000 0.808 84 A HN 0.997 nan 8.150 nan 0.000 0.449 85 C N -2.976 116.323 119.300 -0.003 0.000 2.594 85 C HA 0.190 4.650 4.460 -0.001 0.000 0.265 85 C C 2.276 177.267 174.990 0.002 0.000 1.351 85 C CA 0.976 59.995 59.018 0.002 0.000 1.744 85 C CB -1.223 26.524 27.740 0.011 0.000 1.890 85 C HN 0.408 nan 8.230 nan 0.000 0.551 86 T N 0.168 114.723 114.554 0.001 0.000 2.983 86 T HA 0.089 4.438 4.350 -0.001 0.000 0.250 86 T C 0.855 175.556 174.700 0.002 0.000 1.037 86 T CA 0.684 62.784 62.100 -0.000 0.000 1.142 86 T CB -0.130 68.736 68.868 -0.004 0.000 0.876 86 T HN 0.403 nan 8.240 nan 0.000 0.455 87 R N 2.865 123.367 120.500 0.004 0.000 2.390 87 R HA 0.331 4.670 4.340 -0.001 0.000 0.291 87 R C -0.046 176.264 176.300 0.016 0.000 1.070 87 R CA -0.569 55.536 56.100 0.010 0.000 1.014 87 R CB 0.387 30.694 30.300 0.012 0.000 1.007 87 R HN 0.375 nan 8.270 nan 0.000 0.466 88 R N 3.814 124.327 120.500 0.021 0.000 2.536 88 R HA 0.442 4.781 4.340 -0.001 0.000 0.279 88 R C -0.310 176.018 176.300 0.046 0.000 1.001 88 R CA -0.802 55.316 56.100 0.030 0.000 1.027 88 R CB 0.689 31.004 30.300 0.024 0.000 1.096 88 R HN 0.435 nan 8.270 nan 0.000 0.502 89 I N 1.304 121.917 120.570 0.071 0.000 2.648 89 I HA -0.043 4.127 4.170 -0.001 0.000 0.284 89 I C 0.233 176.377 176.117 0.045 0.000 1.153 89 I CA -0.074 61.284 61.300 0.097 0.000 1.426 89 I CB 0.298 38.406 38.000 0.180 0.000 1.381 89 I HN 0.599 nan 8.210 nan 0.000 0.571 90 D N 4.266 124.677 120.400 0.018 0.000 2.382 90 D HA 0.003 4.642 4.640 -0.001 0.000 0.259 90 D C 1.387 177.675 176.300 -0.019 0.000 1.224 90 D CA 0.009 54.006 54.000 -0.005 0.000 0.894 90 D CB 0.975 41.766 40.800 -0.016 0.000 1.127 90 D HN 0.676 nan 8.370 nan 0.000 0.487 91 T N 0.961 115.510 114.554 -0.008 0.000 2.929 91 T HA -0.192 4.158 4.350 -0.001 0.000 0.271 91 T C 1.020 175.706 174.700 -0.023 0.000 1.085 91 T CA 0.060 62.154 62.100 -0.010 0.000 1.125 91 T CB -0.326 68.541 68.868 -0.001 0.000 0.874 91 T HN 0.319 nan 8.240 nan 0.000 0.494 92 N N 1.357 120.041 118.700 -0.027 0.000 2.429 92 N HA 0.088 4.827 4.740 -0.001 0.000 0.271 92 N C 0.751 176.231 175.510 -0.051 0.000 1.272 92 N CA -0.090 52.941 53.050 -0.031 0.000 0.921 92 N CB 0.057 38.529 38.487 -0.026 0.000 1.128 92 N HN 0.323 nan 8.380 nan 0.000 0.481 93 L N 1.874 123.070 121.223 -0.046 0.000 2.395 93 L HA 0.003 4.343 4.340 -0.001 0.000 0.218 93 L C 0.959 177.794 176.870 -0.059 0.000 1.130 93 L CA 0.513 55.317 54.840 -0.059 0.000 0.826 93 L CB -0.170 41.864 42.059 -0.041 0.000 0.941 93 L HN 0.497 nan 8.230 nan 0.000 0.451 94 D N 0.176 120.550 120.400 -0.044 0.000 2.144 94 D HA -0.060 4.579 4.640 -0.001 0.000 0.200 94 D C 0.726 176.999 176.300 -0.044 0.000 0.978 94 D CA 1.083 55.061 54.000 -0.037 0.000 0.833 94 D CB 0.097 40.882 40.800 -0.025 0.000 0.961 94 D HN 0.181 nan 8.370 nan 0.000 0.470 95 K N 0.562 120.931 120.400 -0.052 0.000 2.205 95 K HA 0.338 4.658 4.320 -0.001 0.000 0.279 95 K C -0.800 175.746 176.600 -0.091 0.000 1.027 95 K CA -0.475 55.780 56.287 -0.054 0.000 0.932 95 K CB 2.504 34.979 32.500 -0.042 0.000 1.032 95 K HN -0.151 nan 8.250 nan 0.000 0.466 96 V N 2.947 122.815 119.914 -0.077 0.000 2.370 96 V HA 0.149 4.268 4.120 -0.001 0.000 0.279 96 V C -0.528 175.517 176.094 -0.083 0.000 1.029 96 V CA -0.315 61.919 62.300 -0.108 0.000 0.870 96 V CB 1.467 33.250 31.823 -0.067 0.000 0.984 96 V HN 0.739 nan 8.190 nan 0.000 0.451 97 S N 7.092 122.703 115.700 -0.149 0.000 2.481 97 S HA 0.323 4.793 4.470 -0.001 0.000 0.276 97 S C -0.180 174.458 174.600 0.062 0.000 1.247 97 S CA -0.238 57.942 58.200 -0.034 0.000 1.053 97 S CB 0.215 63.400 63.200 -0.026 0.000 0.925 97 S HN 0.724 nan 8.310 nan 0.000 0.491 98 K N 3.035 123.492 120.400 0.095 0.000 2.263 98 K HA 0.386 4.706 4.320 -0.001 0.000 0.272 98 K C -0.994 175.674 176.600 0.113 0.000 1.033 98 K CA -0.403 55.954 56.287 0.117 0.000 0.884 98 K CB 0.816 33.476 32.500 0.266 0.000 1.107 98 K HN 0.408 nan 8.250 nan 0.000 0.460 99 I N 3.931 124.474 120.570 -0.045 0.000 2.339 99 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 99 I C -0.737 175.239 176.117 -0.235 0.000 0.994 99 I CA -0.420 60.851 61.300 -0.047 0.000 1.191 99 I CB 0.518 38.497 38.000 -0.035 0.000 1.343 99 I HN 0.442 nan 8.210 nan 0.000 0.458 100 Y N 6.248 126.548 120.300 -0.001 0.000 2.570 100 Y HA 0.602 5.151 4.550 -0.001 0.000 0.345 100 Y C -2.350 173.466 175.900 -0.139 0.000 1.014 100 Y CA -2.333 55.723 58.100 -0.075 0.000 1.063 100 Y CB 1.791 40.188 38.460 -0.104 0.000 1.272 100 Y HN 0.373 nan 8.280 nan 0.000 0.477 101 P HA 0.169 nan 4.420 nan 0.000 0.274 101 P C -0.861 176.369 177.300 -0.117 0.000 1.256 101 P CA -0.487 62.534 63.100 -0.133 0.000 0.795 101 P CB 0.629 32.172 31.700 -0.262 0.000 1.038 102 L N 1.954 123.119 121.223 -0.097 0.000 2.559 102 L HA 0.078 4.417 4.340 -0.001 0.000 0.274 102 L C -1.884 174.909 176.870 -0.128 0.000 1.205 102 L CA -1.386 53.402 54.840 -0.087 0.000 0.907 102 L CB -0.792 41.215 42.059 -0.086 0.000 1.153 102 L HN 0.231 nan 8.230 nan 0.000 0.490 103 P HA -0.107 nan 4.420 nan 0.000 0.266 103 P C 0.072 177.156 177.300 -0.360 0.000 1.193 103 P CA 0.191 63.098 63.100 -0.321 0.000 0.770 103 P CB 0.207 31.720 31.700 -0.311 0.000 0.836 104 H N 1.430 120.102 119.070 -0.665 0.000 2.592 104 H HA -0.174 4.381 4.556 -0.001 0.000 0.323 104 H C -1.032 174.101 175.328 -0.325 0.000 1.117 104 H CA 0.740 56.448 56.048 -0.566 0.000 1.120 104 H CB -0.857 28.445 29.762 -0.768 0.000 1.561 104 H HN 0.322 nan 8.280 nan 0.000 0.409 105 M N 1.322 120.746 119.600 -0.294 0.000 2.501 105 M HA 0.148 4.627 4.480 -0.001 0.000 0.293 105 M C -0.292 175.848 176.300 -0.266 0.000 1.192 105 M CA -0.805 54.383 55.300 -0.186 0.000 0.886 105 M CB 1.670 34.234 32.600 -0.059 0.000 1.710 105 M HN 0.083 nan 8.290 nan 0.000 0.457 106 Y N 1.360 121.614 120.300 -0.075 0.000 2.650 106 Y HA 0.165 4.715 4.550 -0.001 0.000 0.342 106 Y C 0.558 176.428 175.900 -0.049 0.000 1.110 106 Y CA -0.132 57.920 58.100 -0.079 0.000 1.438 106 Y CB 0.086 38.526 38.460 -0.033 0.000 1.181 106 Y HN 0.237 nan 8.280 nan 0.000 0.526 107 V N 6.563 126.500 119.914 0.038 0.000 2.470 107 V HA -0.031 4.088 4.120 -0.001 0.000 0.276 107 V C 1.118 177.337 176.094 0.210 0.000 1.040 107 V CA 0.127 62.475 62.300 0.080 0.000 1.008 107 V CB 0.430 32.286 31.823 0.056 0.000 0.990 107 V HN 0.801 nan 8.190 nan 0.000 0.477 108 I N 2.998 123.716 120.570 0.247 0.000 2.235 108 I HA 0.108 4.277 4.170 -0.001 0.000 0.241 108 I C 1.035 177.393 176.117 0.403 0.000 1.085 108 I CA 0.978 62.454 61.300 0.292 0.000 1.378 108 I CB 0.077 38.190 38.000 0.189 0.000 1.076 108 I HN 0.589 nan 8.210 nan 0.000 0.415 109 K N 1.011 121.615 120.400 0.340 0.000 2.578 109 K HA 0.074 4.393 4.320 -0.001 0.000 0.263 109 K C -1.756 175.006 176.600 0.270 0.000 0.973 109 K CA -0.546 55.933 56.287 0.319 0.000 0.909 109 K CB 0.887 33.477 32.500 0.149 0.000 1.326 109 K HN 0.055 nan 8.250 nan 0.000 0.440 110 D N 5.084 125.680 120.400 0.328 0.000 3.666 110 D HA -0.198 4.441 4.640 -0.001 0.000 0.220 110 D C 0.616 177.065 176.300 0.249 0.000 1.105 110 D CA 1.730 55.900 54.000 0.283 0.000 1.111 110 D CB -0.584 40.330 40.800 0.190 0.000 0.790 110 D HN 0.824 nan 8.370 nan 0.000 0.389 111 L N -2.187 119.182 121.223 0.244 0.000 4.739 111 L HA -0.302 4.037 4.340 -0.001 0.000 0.437 111 L C 0.344 177.278 176.870 0.106 0.000 1.117 111 L CA 0.701 55.612 54.840 0.119 0.000 0.970 111 L CB -1.532 40.587 42.059 0.100 0.000 1.965 111 L HN 0.333 nan 8.230 nan 0.000 0.872 112 V N 1.069 121.064 119.914 0.136 0.000 2.304 112 V HA 0.390 4.509 4.120 -0.001 0.000 0.269 112 V C -1.829 174.323 176.094 0.097 0.000 1.036 112 V CA -1.153 61.217 62.300 0.116 0.000 0.840 112 V CB 1.077 32.977 31.823 0.127 0.000 1.036 112 V HN -0.100 nan 8.190 nan 0.000 0.466 113 P HA 0.281 nan 4.420 nan 0.000 0.286 113 P C -0.788 176.552 177.300 0.067 0.000 1.261 113 P CA -0.599 62.525 63.100 0.040 0.000 0.821 113 P CB 0.863 32.552 31.700 -0.018 0.000 1.013 114 D N 2.038 122.499 120.400 0.101 0.000 2.344 114 D HA 0.087 4.726 4.640 -0.001 0.000 0.253 114 D C 0.303 176.657 176.300 0.089 0.000 1.255 114 D CA 0.184 54.255 54.000 0.118 0.000 0.894 114 D CB -0.111 40.780 40.800 0.152 0.000 1.067 114 D HN 0.240 nan 8.370 nan 0.000 0.492 115 L N 2.764 124.010 121.223 0.039 0.000 2.741 115 L HA 0.112 4.452 4.340 -0.001 0.000 0.237 115 L C 1.954 178.786 176.870 -0.064 0.000 1.178 115 L CA -0.191 54.583 54.840 -0.110 0.000 0.973 115 L CB 0.067 41.878 42.059 -0.414 0.000 1.255 115 L HN 0.248 nan 8.230 nan 0.000 0.498 116 S N 0.619 116.393 115.700 0.123 0.000 2.370 116 S HA -0.197 4.272 4.470 -0.001 0.000 0.226 116 S C 1.797 176.502 174.600 0.175 0.000 1.033 116 S CA 1.877 60.195 58.200 0.197 0.000 1.011 116 S CB -0.188 63.103 63.200 0.152 0.000 0.852 116 S HN 0.544 nan 8.310 nan 0.000 0.457 117 N N 0.794 119.587 118.700 0.156 0.000 2.216 117 N HA -0.037 4.702 4.740 -0.001 0.000 0.183 117 N C 1.428 177.055 175.510 0.195 0.000 1.017 117 N CA 0.916 54.064 53.050 0.164 0.000 0.861 117 N CB -0.416 38.172 38.487 0.168 0.000 0.986 117 N HN 0.350 nan 8.380 nan 0.000 0.428 118 F N 0.182 120.148 119.950 0.028 0.000 2.102 118 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 118 F C 1.465 177.275 175.800 0.017 0.000 1.105 118 F CA 1.474 59.459 58.000 -0.026 0.000 1.239 118 F CB -0.569 38.294 39.000 -0.229 0.000 0.991 118 F HN 0.059 nan 8.300 nan 0.000 0.474 119 Y N 0.277 120.638 120.300 0.103 0.000 2.293 119 Y HA 0.011 4.560 4.550 -0.001 0.000 0.291 119 Y C 2.585 178.513 175.900 0.047 0.000 1.137 119 Y CA 0.653 58.770 58.100 0.028 0.000 1.202 119 Y CB -1.579 36.958 38.460 0.127 0.000 0.990 119 Y HN 0.164 nan 8.280 nan 0.000 0.537 120 A N -0.185 122.754 122.820 0.200 0.000 1.969 120 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 120 A C 2.108 179.736 177.584 0.073 0.000 1.169 120 A CA 1.433 53.547 52.037 0.128 0.000 0.635 120 A CB -0.567 18.500 19.000 0.112 0.000 0.810 120 A HN 0.509 nan 8.150 nan 0.000 0.445 121 Q N -2.089 117.739 119.800 0.047 0.000 2.119 121 Q HA -0.166 4.173 4.340 -0.001 0.000 0.201 121 Q C 1.895 177.894 176.000 -0.001 0.000 0.972 121 Q CA 1.552 57.362 55.803 0.012 0.000 0.847 121 Q CB -0.298 28.446 28.738 0.009 0.000 0.903 121 Q HN 0.821 nan 8.270 nan 0.000 0.433 122 Y N 1.530 121.735 120.300 -0.159 0.000 2.352 122 Y HA -0.180 4.369 4.550 -0.001 0.000 0.292 122 Y C 2.081 177.951 175.900 -0.049 0.000 1.136 122 Y CA 1.307 59.328 58.100 -0.132 0.000 1.227 122 Y CB 0.120 38.480 38.460 -0.166 0.000 0.991 122 Y HN -0.118 nan 8.280 nan 0.000 0.545 123 K N -0.362 120.013 120.400 -0.043 0.000 2.155 123 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 123 K C 2.259 178.796 176.600 -0.104 0.000 1.052 123 K CA 1.245 57.481 56.287 -0.084 0.000 0.948 123 K CB -0.175 32.334 32.500 0.014 0.000 0.728 123 K HN 0.418 nan 8.250 nan 0.000 0.448 124 S N 0.932 116.588 115.700 -0.073 0.000 2.453 124 S HA -0.116 4.353 4.470 -0.001 0.000 0.231 124 S C 1.901 176.437 174.600 -0.107 0.000 1.005 124 S CA 0.918 59.080 58.200 -0.063 0.000 0.949 124 S CB -0.667 62.519 63.200 -0.024 0.000 0.774 124 S HN 0.514 nan 8.310 nan 0.000 0.510 125 I N -1.326 119.149 120.570 -0.159 0.000 3.578 125 I HA 0.292 4.462 4.170 -0.001 0.000 0.295 125 I C -0.191 175.729 176.117 -0.327 0.000 1.280 125 I CA -0.042 61.145 61.300 -0.187 0.000 1.347 125 I CB -0.853 37.064 38.000 -0.138 0.000 1.051 125 I HN 0.070 nan 8.210 nan 0.000 0.460 126 E N 1.926 121.882 120.200 -0.408 0.000 2.937 126 E HA -0.125 4.224 4.350 -0.001 0.000 0.152 126 E C -2.163 173.819 176.600 -1.030 0.000 1.769 126 E CA 0.086 56.058 56.400 -0.714 0.000 0.688 126 E CB -0.795 28.404 29.700 -0.836 0.000 1.091 126 E HN 0.435 nan 8.360 nan 0.000 0.362 127 P HA 0.071 nan 4.420 nan 0.000 0.212 127 P C -1.222 175.507 177.300 -0.953 0.000 1.816 127 P CA 0.261 62.859 63.100 -0.837 0.000 0.944 127 P CB -0.640 30.744 31.700 -0.528 0.000 1.896 128 Y N -2.257 117.228 120.300 -1.359 0.000 2.562 128 Y HA 0.494 5.044 4.550 -0.001 0.000 0.345 128 Y C -0.638 174.535 175.900 -1.212 0.000 1.045 128 Y CA -2.107 55.295 58.100 -1.163 0.000 1.028 128 Y CB 0.735 38.882 38.460 -0.521 0.000 1.297 128 Y HN -0.234 nan 8.280 nan 0.000 0.463 129 L N 3.612 124.492 121.223 -0.572 0.000 2.462 129 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 129 L C -0.637 176.155 176.870 -0.129 0.000 1.166 129 L CA 0.192 54.940 54.840 -0.153 0.000 0.880 129 L CB 0.355 42.547 42.059 0.222 0.000 1.142 129 L HN 0.723 nan 8.230 nan 0.000 0.473 130 K N 5.725 125.998 120.400 -0.212 0.000 2.483 130 K HA 0.379 4.698 4.320 -0.001 0.000 0.256 130 K C -0.976 175.544 176.600 -0.134 0.000 0.961 130 K CA -0.910 55.161 56.287 -0.359 0.000 0.873 130 K CB 1.590 33.512 32.500 -0.963 0.000 1.107 130 K HN 0.388 nan 8.250 nan 0.000 0.432 131 K N 2.112 122.495 120.400 -0.028 0.000 2.098 131 K HA 0.274 4.593 4.320 -0.001 0.000 0.258 131 K C 0.851 177.587 176.600 0.226 0.000 0.973 131 K CA -0.623 55.716 56.287 0.087 0.000 0.898 131 K CB 1.414 33.928 32.500 0.023 0.000 1.057 131 K HN 0.298 nan 8.250 nan 0.000 0.447 132 K N 0.652 121.190 120.400 0.230 0.000 2.062 132 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 132 K C 0.180 176.854 176.600 0.124 0.000 1.051 132 K CA 1.223 57.632 56.287 0.203 0.000 0.941 132 K CB 0.048 32.595 32.500 0.079 0.000 0.719 132 K HN 0.555 nan 8.250 nan 0.000 0.440 133 D N 1.137 121.587 120.400 0.084 0.000 2.472 133 D HA 0.085 4.724 4.640 -0.001 0.000 0.234 133 D C -0.216 176.131 176.300 0.078 0.000 1.088 133 D CA -0.019 54.022 54.000 0.068 0.000 0.882 133 D CB 0.696 41.527 40.800 0.052 0.000 1.037 133 D HN -0.024 nan 8.370 nan 0.000 0.520 134 E N 1.019 121.263 120.200 0.072 0.000 2.463 134 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 134 E C 1.307 177.940 176.600 0.056 0.000 1.041 134 E CA 0.024 56.466 56.400 0.070 0.000 0.879 134 E CB 0.415 30.143 29.700 0.047 0.000 0.997 134 E HN 0.467 nan 8.360 nan 0.000 0.478 135 S N 0.258 115.989 115.700 0.051 0.000 2.461 135 S HA -0.034 4.435 4.470 -0.001 0.000 0.228 135 S C 1.668 176.292 174.600 0.041 0.000 1.005 135 S CA 0.373 58.595 58.200 0.038 0.000 0.942 135 S CB 0.194 63.413 63.200 0.032 0.000 0.776 135 S HN 0.090 nan 8.310 nan 0.000 0.514 136 Q N 1.476 121.312 119.800 0.060 0.000 2.220 136 Q HA 0.242 4.581 4.340 -0.001 0.000 0.205 136 Q C 0.119 176.163 176.000 0.074 0.000 0.865 136 Q CA 0.057 55.898 55.803 0.063 0.000 0.960 136 Q CB 0.414 29.197 28.738 0.074 0.000 1.097 136 Q HN 0.934 nan 8.270 nan 0.000 0.493 137 E N -1.269 118.978 120.200 0.078 0.000 2.318 137 E HA 0.452 4.801 4.350 -0.001 0.000 0.265 137 E C 0.538 177.130 176.600 -0.012 0.000 1.069 137 E CA 0.009 56.444 56.400 0.057 0.000 0.893 137 E CB 0.741 30.513 29.700 0.121 0.000 1.076 137 E HN 0.085 nan 8.360 nan 0.000 0.414 138 G N 1.833 110.590 108.800 -0.071 0.000 2.143 138 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.249 138 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.249 138 G C 0.511 175.372 174.900 -0.065 0.000 0.981 138 G CA 0.794 45.853 45.100 -0.068 0.000 0.665 138 G HN 0.708 nan 8.290 nan 0.000 0.528 139 K N -2.262 118.094 120.400 -0.074 0.000 2.548 139 K HA 0.417 4.736 4.320 -0.001 0.000 0.209 139 K C 0.507 177.067 176.600 -0.067 0.000 1.420 139 K CA -0.202 56.053 56.287 -0.054 0.000 0.985 139 K CB 0.578 33.061 32.500 -0.027 0.000 1.249 139 K HN 0.227 nan 8.250 nan 0.000 0.557 140 Q N 1.830 121.567 119.800 -0.105 0.000 2.421 140 Q HA 0.186 4.525 4.340 -0.001 0.000 0.280 140 Q C -1.391 174.476 176.000 -0.222 0.000 1.085 140 Q CA -0.556 55.182 55.803 -0.109 0.000 0.807 140 Q CB 2.586 31.297 28.738 -0.045 0.000 1.405 140 Q HN 0.365 nan 8.270 nan 0.000 0.419 141 Q N 0.856 120.560 119.800 -0.161 0.000 2.314 141 Q HA 0.362 4.702 4.340 -0.001 0.000 0.258 141 Q C -0.806 175.132 176.000 -0.102 0.000 0.954 141 Q CA -0.167 55.524 55.803 -0.187 0.000 0.890 141 Q CB 0.431 29.118 28.738 -0.086 0.000 1.210 141 Q HN 0.461 nan 8.270 nan 0.000 0.410 142 Y N 1.665 121.971 120.300 0.010 0.000 2.346 142 Y HA 0.181 4.731 4.550 -0.001 0.000 0.330 142 Y C 0.215 176.118 175.900 0.005 0.000 1.178 142 Y CA -0.948 57.159 58.100 0.012 0.000 1.331 142 Y CB 0.738 39.211 38.460 0.021 0.000 1.253 142 Y HN 0.462 nan 8.280 nan 0.000 0.529 143 L N 3.768 125.099 121.223 0.180 0.000 2.319 143 L HA 0.254 4.593 4.340 -0.001 0.000 0.280 143 L C -0.242 176.668 176.870 0.067 0.000 1.099 143 L CA 0.151 55.045 54.840 0.090 0.000 0.828 143 L CB 0.813 42.910 42.059 0.063 0.000 1.150 143 L HN 0.604 nan 8.230 nan 0.000 0.442 144 Q N 2.340 122.165 119.800 0.042 0.000 2.271 144 Q HA 0.325 4.664 4.340 -0.001 0.000 0.268 144 Q C -0.715 175.288 176.000 0.005 0.000 1.021 144 Q CA -0.589 55.225 55.803 0.019 0.000 0.802 144 Q CB 2.096 30.842 28.738 0.014 0.000 1.282 144 Q HN 0.759 nan 8.270 nan 0.000 0.431 145 S N 2.603 118.303 115.700 0.000 0.000 2.600 145 S HA 0.176 4.645 4.470 -0.001 0.000 0.265 145 S C 1.443 176.037 174.600 -0.009 0.000 1.325 145 S CA -0.303 57.895 58.200 -0.002 0.000 1.002 145 S CB 0.327 63.526 63.200 -0.001 0.000 0.921 145 S HN 0.741 nan 8.310 nan 0.000 0.554 146 I N -1.693 118.872 120.570 -0.007 0.000 2.361 146 I HA -0.097 4.072 4.170 -0.001 0.000 0.251 146 I C 2.344 178.455 176.117 -0.009 0.000 1.133 146 I CA 1.710 63.004 61.300 -0.010 0.000 1.413 146 I CB -0.501 37.496 38.000 -0.006 0.000 1.073 146 I HN 0.834 nan 8.210 nan 0.000 0.424 147 E N 1.479 121.675 120.200 -0.006 0.000 2.107 147 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 147 E C 2.082 178.676 176.600 -0.010 0.000 0.982 147 E CA 0.955 57.353 56.400 -0.004 0.000 0.809 147 E CB 0.041 29.741 29.700 -0.001 0.000 0.756 147 E HN 0.606 nan 8.360 nan 0.000 0.459 148 E N 0.040 120.231 120.200 -0.014 0.000 2.150 148 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 148 E C 2.104 178.681 176.600 -0.037 0.000 0.985 148 E CA 0.640 57.026 56.400 -0.024 0.000 0.814 148 E CB 0.043 29.731 29.700 -0.021 0.000 0.752 148 E HN -0.024 nan 8.360 nan 0.000 0.466 149 R N 1.583 122.060 120.500 -0.037 0.000 2.115 149 R HA -0.081 4.258 4.340 -0.001 0.000 0.226 149 R C 1.557 177.832 176.300 -0.042 0.000 1.100 149 R CA 1.308 57.374 56.100 -0.056 0.000 0.980 149 R CB -0.069 30.196 30.300 -0.058 0.000 0.875 149 R HN 0.113 nan 8.270 nan 0.000 0.445 150 E N 0.091 120.281 120.200 -0.018 0.000 2.265 150 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 150 E C 1.448 178.056 176.600 0.013 0.000 0.996 150 E CA 0.896 57.299 56.400 0.004 0.000 0.832 150 E CB 0.082 29.787 29.700 0.008 0.000 0.756 150 E HN 0.341 nan 8.360 nan 0.000 0.491 151 K N 0.159 120.557 120.400 -0.005 0.000 2.288 151 K HA -0.041 4.278 4.320 -0.001 0.000 0.201 151 K C 1.834 178.430 176.600 -0.008 0.000 1.048 151 K CA 0.526 56.811 56.287 -0.004 0.000 0.956 151 K CB 0.147 32.628 32.500 -0.032 0.000 0.746 151 K HN 0.135 nan 8.250 nan 0.000 0.461 152 L N 0.721 121.931 121.223 -0.022 0.000 2.418 152 L HA -0.008 4.332 4.340 -0.001 0.000 0.218 152 L C 0.269 177.224 176.870 0.142 0.000 1.125 152 L CA 0.164 54.998 54.840 -0.011 0.000 0.835 152 L CB -0.047 41.946 42.059 -0.110 0.000 0.953 152 L HN 0.050 nan 8.230 nan 0.000 0.454 153 D N 0.818 121.301 120.400 0.138 0.000 2.455 153 D HA 0.176 4.815 4.640 -0.001 0.000 0.241 153 D C 1.162 177.532 176.300 0.116 0.000 1.138 153 D CA 1.312 55.433 54.000 0.202 0.000 0.877 153 D CB 1.089 41.966 40.800 0.128 0.000 1.187 153 D HN 0.257 nan 8.370 nan 0.000 0.451 154 G N 1.522 110.352 108.800 0.051 0.000 2.143 154 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 154 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 154 G C 0.702 175.598 174.900 -0.006 0.000 0.991 154 G CA 0.493 45.587 45.100 -0.011 0.000 0.689 154 G HN 0.503 nan 8.290 nan 0.000 0.522 155 L N -2.351 118.878 121.223 0.009 0.000 2.753 155 L HA 0.208 4.547 4.340 -0.001 0.000 0.238 155 L C 2.179 179.053 176.870 0.005 0.000 1.028 155 L CA 0.559 55.419 54.840 0.033 0.000 0.966 155 L CB -0.376 41.733 42.059 0.085 0.000 1.681 155 L HN 0.297 nan 8.230 nan 0.000 0.511 156 Y N 0.525 120.789 120.300 -0.059 0.000 2.439 156 Y HA 0.033 4.582 4.550 -0.002 0.000 0.292 156 Y C 1.655 177.539 175.900 -0.027 0.000 1.130 156 Y CA 0.692 58.750 58.100 -0.071 0.000 1.254 156 Y CB -0.624 37.775 38.460 -0.102 0.000 1.000 156 Y HN 0.079 nan 8.280 nan 0.000 0.554 157 E N 0.429 120.211 120.200 -0.697 0.000 2.516 157 E HA -0.024 4.325 4.350 -0.001 0.000 0.199 157 E C 0.501 176.971 176.600 -0.217 0.000 1.069 157 E CA 0.323 56.390 56.400 -0.556 0.000 0.876 157 E CB -0.400 28.970 29.700 -0.551 0.000 0.843 157 E HN 0.436 nan 8.360 nan 0.000 0.530 158 C N 1.310 120.534 119.300 -0.127 0.000 2.590 158 C HA -0.017 4.443 4.460 -0.001 0.000 0.411 158 C C 1.565 176.538 174.990 -0.029 0.000 1.420 158 C CA -0.455 58.532 59.018 -0.052 0.000 1.643 158 C CB -0.673 27.062 27.740 -0.009 0.000 2.528 158 C HN 0.378 nan 8.230 nan 0.000 0.606 159 I N 5.485 126.042 120.570 -0.022 0.000 3.226 159 I HA 0.062 4.231 4.170 -0.001 0.000 0.277 159 I C 1.633 177.764 176.117 0.023 0.000 1.243 159 I CA 0.709 62.007 61.300 -0.003 0.000 1.459 159 I CB -0.968 37.027 38.000 -0.008 0.000 1.093 159 I HN 0.821 nan 8.210 nan 0.000 0.453 160 L N 0.893 122.140 121.223 0.040 0.000 3.608 160 L HA -0.262 4.077 4.340 -0.001 0.000 0.422 160 L C 1.707 178.668 176.870 0.151 0.000 1.260 160 L CA 0.104 55.033 54.840 0.148 0.000 0.889 160 L CB -2.052 40.047 42.059 0.067 0.000 1.821 160 L HN 0.478 nan 8.230 nan 0.000 0.884 161 C N -1.830 117.476 119.300 0.011 0.000 2.481 161 C HA 0.551 5.010 4.460 -0.001 0.000 0.275 161 C C 1.881 176.712 174.990 -0.266 0.000 1.419 161 C CA 0.056 59.032 59.018 -0.070 0.000 1.773 161 C CB -0.561 27.146 27.740 -0.056 0.000 1.862 161 C HN 1.698 nan 8.230 nan 0.000 0.530 162 A N -1.010 121.553 122.820 -0.428 0.000 2.648 162 A HA -0.194 4.125 4.320 -0.001 0.000 0.297 162 A C 0.872 178.209 177.584 -0.413 0.000 1.467 162 A CA 0.684 52.243 52.037 -0.797 0.000 0.731 162 A CB -2.280 15.771 19.000 -1.581 0.000 1.085 162 A HN 0.845 nan 8.150 nan 0.000 0.437 163 C N -1.431 117.726 119.300 -0.237 0.000 2.535 163 C HA 0.033 4.492 4.460 -0.001 0.000 0.310 163 C C 2.789 177.705 174.990 -0.122 0.000 1.344 163 C CA 0.952 59.883 59.018 -0.145 0.000 1.831 163 C CB -0.809 26.875 27.740 -0.092 0.000 2.284 163 C HN 1.320 nan 8.230 nan 0.000 0.523 164 C N -0.210 119.013 119.300 -0.127 0.000 2.486 164 C HA 0.007 4.467 4.460 -0.001 0.000 0.279 164 C C 2.777 177.674 174.990 -0.155 0.000 1.302 164 C CA 1.084 60.036 59.018 -0.110 0.000 1.720 164 C CB -1.502 26.189 27.740 -0.082 0.000 2.030 164 C HN 0.495 nan 8.230 nan 0.000 0.490 165 S N 0.579 116.137 115.700 -0.237 0.000 2.383 165 S HA -0.141 4.328 4.470 -0.001 0.000 0.227 165 S C 1.951 176.318 174.600 -0.389 0.000 1.026 165 S CA 1.968 59.909 58.200 -0.431 0.000 0.981 165 S CB -0.667 62.151 63.200 -0.637 0.000 0.818 165 S HN 0.786 nan 8.310 nan 0.000 0.472 166 T N 1.418 115.845 114.554 -0.211 0.000 3.148 166 T HA 0.077 4.426 4.350 -0.001 0.000 0.253 166 T C 1.720 176.595 174.700 0.293 0.000 1.134 166 T CA 0.953 63.106 62.100 0.088 0.000 1.051 166 T CB -0.276 68.597 68.868 0.008 0.000 0.959 166 T HN 0.513 nan 8.240 nan 0.000 0.525 167 S N -0.250 115.475 115.700 0.043 0.000 2.475 167 S HA 0.089 4.559 4.470 -0.001 0.000 0.224 167 S C 1.267 175.627 174.600 -0.401 0.000 1.042 167 S CA 0.001 58.206 58.200 0.008 0.000 0.935 167 S CB -0.819 62.358 63.200 -0.038 0.000 0.801 167 S HN 0.697 nan 8.310 nan 0.000 0.509 168 C N 2.347 121.350 119.300 -0.495 0.000 2.536 168 C HA 0.662 5.121 4.460 -0.001 0.000 0.396 168 C C -1.571 172.641 174.990 -1.297 0.000 1.279 168 C CA -1.584 57.035 59.018 -0.665 0.000 2.148 168 C CB 0.947 28.523 27.740 -0.274 0.000 2.584 168 C HN 0.229 nan 8.230 nan 0.000 0.579 169 P HA -0.052 nan 4.420 nan 0.000 0.225 169 P C 1.804 178.664 177.300 -0.732 0.000 1.156 169 P CA 1.364 63.695 63.100 -1.281 0.000 0.787 169 P CB 0.005 31.356 31.700 -0.582 0.000 0.802 170 S N -1.839 113.668 115.700 -0.322 0.000 2.423 170 S HA -0.164 4.305 4.470 -0.001 0.000 0.231 170 S C 1.703 176.355 174.600 0.088 0.000 1.014 170 S CA 0.653 58.809 58.200 -0.074 0.000 0.965 170 S CB -0.817 62.285 63.200 -0.163 0.000 0.785 170 S HN 0.088 nan 8.310 nan 0.000 0.495 171 Y N -0.026 120.244 120.300 -0.049 0.000 2.517 171 Y HA 0.131 4.680 4.550 -0.001 0.000 0.281 171 Y C 1.365 177.258 175.900 -0.012 0.000 1.125 171 Y CA 0.385 58.537 58.100 0.087 0.000 1.283 171 Y CB -0.018 38.487 38.460 0.075 0.000 1.042 171 Y HN 0.338 nan 8.280 nan 0.000 0.547 172 W N -0.885 120.163 121.300 -0.419 0.000 2.452 172 W HA -0.077 4.582 4.660 -0.001 0.000 0.313 172 W C 1.809 177.769 176.519 -0.932 0.000 1.176 172 W CA 0.597 57.331 57.345 -1.019 0.000 1.350 172 W CB -1.620 27.041 29.460 -1.332 0.000 1.148 172 W HN 0.148 nan 8.180 nan 0.000 0.498 173 W N -0.060 121.215 121.300 -0.041 0.000 2.476 173 W HA -0.057 4.603 4.660 -0.001 0.000 0.281 173 W C 0.264 176.790 176.519 0.011 0.000 1.230 173 W CA 0.376 57.711 57.345 -0.016 0.000 1.287 173 W CB -0.694 28.788 29.460 0.037 0.000 1.108 173 W HN -0.193 nan 8.180 nan 0.000 0.567 174 N N -0.361 118.454 118.700 0.192 0.000 2.813 174 N HA 0.211 4.950 4.740 -0.001 0.000 0.282 174 N C 0.901 176.440 175.510 0.050 0.000 1.748 174 N CA -0.073 53.088 53.050 0.184 0.000 0.860 174 N CB 0.946 39.616 38.487 0.306 0.000 1.204 174 N HN 0.010 nan 8.380 nan 0.000 0.490 175 G N 0.519 109.253 108.800 -0.112 0.000 2.403 175 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 175 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 175 G C 1.233 175.990 174.900 -0.239 0.000 1.154 175 G CA 0.704 45.560 45.100 -0.406 0.000 0.784 175 G HN 0.475 nan 8.290 nan 0.000 0.538 176 D N 1.124 121.489 120.400 -0.059 0.000 2.097 176 D HA -0.020 4.619 4.640 -0.001 0.000 0.197 176 D C 2.096 178.398 176.300 0.004 0.000 0.984 176 D CA 1.048 55.039 54.000 -0.015 0.000 0.826 176 D CB -0.311 40.487 40.800 -0.002 0.000 0.973 176 D HN 0.222 nan 8.370 nan 0.000 0.460 177 K N -1.095 119.321 120.400 0.026 0.000 2.099 177 K HA 0.088 4.407 4.320 -0.001 0.000 0.203 177 K C 0.228 176.968 176.600 0.232 0.000 1.047 177 K CA 0.172 56.499 56.287 0.067 0.000 0.963 177 K CB -0.430 32.007 32.500 -0.105 0.000 0.759 177 K HN 0.162 nan 8.250 nan 0.000 0.451 178 Y N 1.456 121.848 120.300 0.153 0.000 2.377 178 Y HA 0.062 4.611 4.550 -0.001 0.000 0.330 178 Y C 0.815 176.839 175.900 0.206 0.000 1.108 178 Y CA -0.440 57.769 58.100 0.181 0.000 1.308 178 Y CB 0.422 38.993 38.460 0.185 0.000 1.216 178 Y HN -0.051 nan 8.280 nan 0.000 0.518 179 L N 4.842 125.882 121.223 -0.306 0.000 2.072 179 L HA 0.158 4.498 4.340 -0.001 0.000 0.205 179 L C 1.226 177.921 176.870 -0.292 0.000 1.079 179 L CA 0.945 55.657 54.840 -0.214 0.000 0.752 179 L CB -0.875 41.091 42.059 -0.155 0.000 0.906 179 L HN 1.009 nan 8.230 nan 0.000 0.436 180 G N -1.247 106.996 108.800 -0.928 0.000 2.663 180 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.686 180 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.686 180 G C -2.292 172.427 174.900 -0.300 0.000 1.246 180 G CA -0.419 44.331 45.100 -0.583 0.000 0.795 180 G HN -0.074 nan 8.290 nan 0.000 0.627 181 P HA -0.171 nan 4.420 nan 0.000 0.215 181 P C 2.162 179.438 177.300 -0.040 0.000 1.157 181 P CA 2.974 66.034 63.100 -0.066 0.000 0.874 181 P CB -0.145 31.524 31.700 -0.053 0.000 0.790 182 A N -0.283 122.527 122.820 -0.016 0.000 1.883 182 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 182 A C 2.479 180.089 177.584 0.044 0.000 1.186 182 A CA 2.336 54.408 52.037 0.057 0.000 0.624 182 A CB -1.661 17.474 19.000 0.226 0.000 0.822 182 A HN 0.099 nan 8.150 nan 0.000 0.444 183 V N -0.223 119.684 119.914 -0.011 0.000 2.379 183 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 183 V C 2.497 178.614 176.094 0.040 0.000 1.044 183 V CA 1.654 63.963 62.300 0.014 0.000 1.036 183 V CB -0.784 30.998 31.823 -0.068 0.000 0.664 183 V HN 0.530 nan 8.190 nan 0.000 0.453 184 L N -0.916 120.298 121.223 -0.015 0.000 2.141 184 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 184 L C 2.504 179.408 176.870 0.057 0.000 1.094 184 L CA 1.579 56.419 54.840 -0.000 0.000 0.763 184 L CB -0.407 41.625 42.059 -0.044 0.000 0.908 184 L HN 0.333 nan 8.230 nan 0.000 0.437 185 M N -0.834 118.800 119.600 0.057 0.000 2.159 185 M HA -0.216 4.263 4.480 -0.001 0.000 0.263 185 M C 2.278 178.678 176.300 0.166 0.000 1.063 185 M CA 1.596 56.952 55.300 0.094 0.000 1.110 185 M CB 0.007 32.639 32.600 0.053 0.000 1.374 185 M HN 0.249 nan 8.290 nan 0.000 0.411 186 Q N -0.253 119.652 119.800 0.176 0.000 2.172 186 Q HA -0.015 4.325 4.340 -0.001 0.000 0.200 186 Q C 2.064 178.238 176.000 0.289 0.000 0.964 186 Q CA 1.546 57.498 55.803 0.249 0.000 0.855 186 Q CB -0.561 28.422 28.738 0.408 0.000 0.918 186 Q HN 0.639 nan 8.270 nan 0.000 0.444 187 A N -0.060 122.884 122.820 0.207 0.000 1.933 187 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 187 A C 1.960 179.654 177.584 0.183 0.000 1.175 187 A CA 1.323 53.459 52.037 0.164 0.000 0.628 187 A CB -0.764 18.282 19.000 0.077 0.000 0.814 187 A HN 0.407 nan 8.150 nan 0.000 0.444 188 Y N -0.000 120.330 120.300 0.050 0.000 2.314 188 Y HA -0.082 4.467 4.550 -0.001 0.000 0.293 188 Y C 2.452 178.361 175.900 0.015 0.000 1.129 188 Y CA 1.624 59.738 58.100 0.022 0.000 1.201 188 Y CB -0.180 38.279 38.460 -0.001 0.000 0.999 188 Y HN 0.226 nan 8.280 nan 0.000 0.541 189 R N -0.482 120.040 120.500 0.037 0.000 2.159 189 R HA -0.213 4.126 4.340 -0.001 0.000 0.237 189 R C 1.162 177.262 176.300 -0.332 0.000 1.131 189 R CA 1.946 57.950 56.100 -0.159 0.000 0.982 189 R CB -0.734 29.482 30.300 -0.140 0.000 0.868 189 R HN 0.538 nan 8.270 nan 0.000 0.453 190 W N -0.744 120.506 121.300 -0.083 0.000 3.114 190 W HA 0.188 4.847 4.660 -0.002 0.000 0.279 190 W C 2.025 178.465 176.519 -0.132 0.000 1.277 190 W CA -0.239 57.047 57.345 -0.099 0.000 1.630 190 W CB 0.085 29.481 29.460 -0.107 0.000 1.087 190 W HN -0.021 nan 8.180 nan 0.000 0.637 191 M N 0.475 120.065 119.600 -0.016 0.000 2.098 191 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 191 M C 2.254 178.455 176.300 -0.164 0.000 1.072 191 M CA 1.364 56.607 55.300 -0.095 0.000 1.133 191 M CB -0.607 31.904 32.600 -0.148 0.000 1.344 191 M HN -0.046 nan 8.290 nan 0.000 0.414 192 I N -1.500 118.873 120.570 -0.327 0.000 2.928 192 I HA -0.044 4.125 4.170 -0.001 0.000 0.266 192 I C 0.345 176.371 176.117 -0.153 0.000 1.234 192 I CA 0.955 62.096 61.300 -0.265 0.000 1.483 192 I CB -1.360 36.419 38.000 -0.368 0.000 1.097 192 I HN 0.089 nan 8.210 nan 0.000 0.455 193 D N 2.887 123.207 120.400 -0.134 0.000 2.389 193 D HA -0.046 4.593 4.640 -0.001 0.000 0.263 193 D C 1.549 177.831 176.300 -0.029 0.000 1.255 193 D CA 0.656 54.606 54.000 -0.084 0.000 0.914 193 D CB 1.113 41.870 40.800 -0.072 0.000 1.116 193 D HN 0.442 nan 8.370 nan 0.000 0.502 194 S N 3.980 119.658 115.700 -0.036 0.000 2.469 194 S HA -0.162 4.307 4.470 -0.001 0.000 0.238 194 S C 1.587 176.172 174.600 -0.026 0.000 0.998 194 S CA 0.563 58.748 58.200 -0.026 0.000 0.957 194 S CB 0.040 63.225 63.200 -0.026 0.000 0.764 194 S HN 0.517 nan 8.310 nan 0.000 0.514 195 R N 1.125 121.616 120.500 -0.015 0.000 2.153 195 R HA 0.174 4.513 4.340 -0.001 0.000 0.218 195 R C 0.205 176.486 176.300 -0.032 0.000 1.072 195 R CA 0.819 56.886 56.100 -0.055 0.000 0.990 195 R CB -0.369 29.939 30.300 0.012 0.000 0.889 195 R HN 0.442 nan 8.270 nan 0.000 0.452 196 D N 0.497 120.930 120.400 0.055 0.000 2.351 196 D HA -0.005 4.634 4.640 -0.001 0.000 0.251 196 D C -0.003 176.348 176.300 0.085 0.000 1.137 196 D CA 0.096 54.154 54.000 0.096 0.000 0.879 196 D CB 0.973 41.870 40.800 0.161 0.000 1.181 196 D HN -0.076 nan 8.370 nan 0.000 0.448 197 D N 2.551 123.046 120.400 0.159 0.000 2.407 197 D HA 0.013 4.652 4.640 -0.001 0.000 0.208 197 D C 0.498 176.885 176.300 0.145 0.000 1.083 197 D CA 0.122 54.204 54.000 0.137 0.000 0.844 197 D CB 0.091 40.968 40.800 0.127 0.000 0.967 197 D HN 0.386 nan 8.370 nan 0.000 0.506 198 F N 1.181 121.106 119.950 -0.042 0.000 2.663 198 F HA 0.123 4.649 4.527 -0.001 0.000 0.299 198 F C 1.833 177.602 175.800 -0.053 0.000 1.143 198 F CA 0.073 58.043 58.000 -0.050 0.000 1.387 198 F CB -0.330 38.623 39.000 -0.078 0.000 1.019 198 F HN -0.199 nan 8.300 nan 0.000 0.523 199 T N -1.164 113.435 114.554 0.076 0.000 2.720 199 T HA -0.261 4.089 4.350 -0.001 0.000 0.268 199 T C 1.996 176.677 174.700 -0.033 0.000 1.037 199 T CA 1.686 63.797 62.100 0.018 0.000 1.144 199 T CB -0.106 68.764 68.868 0.003 0.000 0.864 199 T HN 0.420 nan 8.240 nan 0.000 0.444 200 E N 0.851 121.035 120.200 -0.027 0.000 2.072 200 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 200 E C 2.302 178.875 176.600 -0.045 0.000 0.985 200 E CA 1.095 57.483 56.400 -0.020 0.000 0.801 200 E CB 0.074 29.808 29.700 0.057 0.000 0.750 200 E HN 0.620 nan 8.360 nan 0.000 0.452 201 E N 0.261 120.445 120.200 -0.026 0.000 2.358 201 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 201 E C 1.903 178.508 176.600 0.007 0.000 1.010 201 E CA 0.315 56.717 56.400 0.003 0.000 0.856 201 E CB -0.173 29.533 29.700 0.010 0.000 0.795 201 E HN 0.221 nan 8.360 nan 0.000 0.504 202 R N 0.460 120.957 120.500 -0.005 0.000 2.090 202 R HA 0.086 4.426 4.340 -0.001 0.000 0.228 202 R C 2.510 178.768 176.300 -0.069 0.000 1.110 202 R CA 0.833 56.915 56.100 -0.029 0.000 0.973 202 R CB -0.194 30.094 30.300 -0.020 0.000 0.869 202 R HN 0.160 nan 8.270 nan 0.000 0.440 203 L N -0.207 120.929 121.223 -0.146 0.000 2.156 203 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 203 L C 2.429 179.202 176.870 -0.161 0.000 1.095 203 L CA 0.850 55.546 54.840 -0.240 0.000 0.770 203 L CB -0.335 41.380 42.059 -0.574 0.000 0.914 203 L HN 0.178 nan 8.230 nan 0.000 0.439 204 A N -0.477 122.286 122.820 -0.095 0.000 2.172 204 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 204 A C 2.192 179.801 177.584 0.041 0.000 1.154 204 A CA 1.226 53.283 52.037 0.033 0.000 0.701 204 A CB -0.263 18.783 19.000 0.076 0.000 0.789 204 A HN 0.177 nan 8.150 nan 0.000 0.465 205 K N -0.616 119.792 120.400 0.013 0.000 2.365 205 K HA 0.229 4.548 4.320 -0.001 0.000 0.197 205 K C 0.908 177.530 176.600 0.036 0.000 1.042 205 K CA 0.552 56.852 56.287 0.021 0.000 0.987 205 K CB -0.121 32.377 32.500 -0.003 0.000 0.779 205 K HN 0.486 nan 8.250 nan 0.000 0.484 206 L N 0.627 121.871 121.223 0.035 0.000 2.769 206 L HA 0.170 4.510 4.340 -0.001 0.000 0.240 206 L C 0.595 177.546 176.870 0.135 0.000 1.163 206 L CA -0.173 54.699 54.840 0.054 0.000 0.962 206 L CB 0.351 42.402 42.059 -0.014 0.000 1.258 206 L HN -0.027 nan 8.230 nan 0.000 0.513 207 Q N 1.487 121.375 119.800 0.146 0.000 2.307 207 Q HA 0.037 4.376 4.340 -0.001 0.000 0.216 207 Q C -0.360 175.749 176.000 0.182 0.000 0.931 207 Q CA 0.358 56.276 55.803 0.192 0.000 0.953 207 Q CB -0.286 28.547 28.738 0.158 0.000 1.006 207 Q HN 0.541 nan 8.270 nan 0.000 0.472 208 D N -1.648 118.875 120.400 0.205 0.000 2.340 208 D HA 0.213 4.852 4.640 -0.001 0.000 0.240 208 D C -2.029 174.428 176.300 0.262 0.000 1.001 208 D CA -1.785 52.339 54.000 0.208 0.000 0.888 208 D CB 1.943 42.863 40.800 0.201 0.000 1.310 208 D HN -0.210 nan 8.370 nan 0.000 0.474 209 P HA -0.107 nan 4.420 nan 0.000 0.218 209 P C 1.220 178.542 177.300 0.037 0.000 1.148 209 P CA 0.919 64.067 63.100 0.081 0.000 0.822 209 P CB 0.061 31.699 31.700 -0.103 0.000 0.784 210 F N 0.327 120.367 119.950 0.150 0.000 2.219 210 F HA -0.011 4.515 4.527 -0.001 0.000 0.294 210 F C 2.674 178.612 175.800 0.230 0.000 1.086 210 F CA 1.059 59.151 58.000 0.155 0.000 1.330 210 F CB -0.908 38.171 39.000 0.132 0.000 1.047 210 F HN -0.152 nan 8.300 nan 0.000 0.495 211 S N 0.214 116.135 115.700 0.368 0.000 2.368 211 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 211 S C 1.757 176.510 174.600 0.255 0.000 1.030 211 S CA 1.763 60.124 58.200 0.268 0.000 0.999 211 S CB -0.307 62.990 63.200 0.161 0.000 0.844 211 S HN 0.323 nan 8.310 nan 0.000 0.459 212 L N -1.432 119.882 121.223 0.152 0.000 2.641 212 L HA 0.402 4.741 4.340 -0.001 0.000 0.207 212 L C 0.809 177.609 176.870 -0.117 0.000 1.049 212 L CA 0.649 55.477 54.840 -0.018 0.000 0.866 212 L CB -0.275 41.593 42.059 -0.318 0.000 1.264 212 L HN 0.131 nan 8.230 nan 0.000 0.483 213 Y N -0.126 120.176 120.300 0.002 0.000 2.519 213 Y HA 0.128 4.678 4.550 -0.001 0.000 0.311 213 Y C 1.888 177.598 175.900 -0.316 0.000 1.207 213 Y CA 0.238 58.259 58.100 -0.132 0.000 1.289 213 Y CB -0.385 38.014 38.460 -0.102 0.000 1.059 213 Y HN 0.146 nan 8.280 nan 0.000 0.507 214 R N -0.343 119.982 120.500 -0.291 0.000 2.310 214 R HA 0.117 4.456 4.340 -0.001 0.000 0.202 214 R C 0.016 175.754 176.300 -0.938 0.000 0.933 214 R CA -0.093 55.654 56.100 -0.588 0.000 1.054 214 R CB -0.472 29.506 30.300 -0.537 0.000 0.985 214 R HN 0.313 nan 8.270 nan 0.000 0.489 215 C N 0.764 119.626 119.300 -0.730 0.000 2.452 215 C HA 0.280 4.739 4.460 -0.001 0.000 0.379 215 C C 0.486 175.129 174.990 -0.577 0.000 1.275 215 C CA -0.493 58.222 59.018 -0.505 0.000 2.056 215 C CB 0.124 27.769 27.740 -0.159 0.000 2.506 215 C HN 0.593 nan 8.230 nan 0.000 0.560 216 H N 3.078 122.085 119.070 -0.106 0.000 2.567 216 H HA 0.133 4.688 4.556 -0.001 0.000 0.267 216 H C 0.790 176.088 175.328 -0.050 0.000 1.148 216 H CA 0.588 56.596 56.048 -0.067 0.000 1.031 216 H CB -0.105 29.615 29.762 -0.069 0.000 1.691 216 H HN 0.912 nan 8.280 nan 0.000 0.588 217 T N 1.063 115.625 114.554 0.013 0.000 3.882 217 T HA -0.177 4.172 4.350 -0.001 0.000 0.366 217 T C 1.432 176.133 174.700 0.002 0.000 0.760 217 T CA 0.648 62.747 62.100 -0.001 0.000 1.931 217 T CB -2.159 66.708 68.868 -0.002 0.000 1.807 217 T HN 0.444 nan 8.240 nan 0.000 0.790 218 I N -0.511 120.058 120.570 -0.003 0.000 2.439 218 I HA -0.016 4.153 4.170 -0.001 0.000 0.251 218 I C 1.617 177.709 176.117 -0.040 0.000 1.139 218 I CA 0.678 61.963 61.300 -0.024 0.000 1.438 218 I CB -0.133 37.838 38.000 -0.049 0.000 1.085 218 I HN 0.440 nan 8.210 nan 0.000 0.427 219 M N 0.355 119.929 119.600 -0.044 0.000 2.620 219 M HA -0.257 4.223 4.480 -0.001 0.000 0.208 219 M C 0.460 176.727 176.300 -0.054 0.000 0.468 219 M CA 0.540 55.814 55.300 -0.044 0.000 0.603 219 M CB -2.655 29.925 32.600 -0.032 0.000 2.246 219 M HN 0.449 nan 8.290 nan 0.000 0.753 220 N N -0.550 118.103 118.700 -0.078 0.000 2.405 220 N HA -0.019 4.720 4.740 -0.001 0.000 0.175 220 N C 1.669 177.131 175.510 -0.079 0.000 1.051 220 N CA 1.053 54.050 53.050 -0.088 0.000 0.899 220 N CB 0.411 38.812 38.487 -0.144 0.000 1.000 220 N HN 0.833 nan 8.380 nan 0.000 0.451 221 C N -1.000 118.253 119.300 -0.078 0.000 2.462 221 C HA -0.026 4.433 4.460 -0.001 0.000 0.278 221 C C 2.700 177.656 174.990 -0.055 0.000 1.253 221 C CA 0.825 59.800 59.018 -0.071 0.000 1.713 221 C CB -1.257 26.445 27.740 -0.064 0.000 2.049 221 C HN 0.249 nan 8.230 nan 0.000 0.477 222 T N 0.304 114.829 114.554 -0.048 0.000 2.995 222 T HA 0.112 4.462 4.350 -0.001 0.000 0.269 222 T C 1.765 176.444 174.700 -0.035 0.000 1.091 222 T CA 1.787 63.863 62.100 -0.041 0.000 1.128 222 T CB -0.764 68.080 68.868 -0.039 0.000 0.891 222 T HN 0.740 nan 8.240 nan 0.000 0.492 223 G N -0.665 108.114 108.800 -0.035 0.000 2.572 223 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.216 223 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.216 223 G C 1.478 176.363 174.900 -0.024 0.000 1.133 223 G CA 1.167 46.251 45.100 -0.027 0.000 0.791 223 G HN 0.525 nan 8.290 nan 0.000 0.538 224 T N -0.790 113.746 114.554 -0.030 0.000 3.044 224 T HA 0.122 4.471 4.350 -0.001 0.000 0.260 224 T C 0.948 175.629 174.700 -0.031 0.000 1.019 224 T CA -0.336 61.748 62.100 -0.026 0.000 0.921 224 T CB -0.613 68.240 68.868 -0.024 0.000 1.053 224 T HN 0.181 nan 8.240 nan 0.000 0.533 225 C N 3.744 123.023 119.300 -0.035 0.000 2.633 225 C HA 0.293 4.752 4.460 -0.001 0.000 0.415 225 C C -0.673 174.298 174.990 -0.033 0.000 1.393 225 C CA -1.384 57.611 59.018 -0.038 0.000 1.700 225 C CB 0.675 28.391 27.740 -0.040 0.000 2.541 225 C HN 0.397 nan 8.230 nan 0.000 0.603 226 P HA -0.031 nan 4.420 nan 0.000 0.220 226 P C 1.136 178.418 177.300 -0.030 0.000 1.152 226 P CA 1.296 64.380 63.100 -0.027 0.000 0.812 226 P CB 0.021 31.705 31.700 -0.027 0.000 0.792 227 K N -1.286 119.090 120.400 -0.039 0.000 2.444 227 K HA 0.193 4.512 4.320 -0.001 0.000 0.193 227 K C 1.206 177.778 176.600 -0.047 0.000 1.024 227 K CA 0.796 57.055 56.287 -0.048 0.000 1.077 227 K CB -0.524 31.937 32.500 -0.066 0.000 0.833 227 K HN 0.208 nan 8.250 nan 0.000 0.517 228 G N 1.942 110.718 108.800 -0.039 0.000 2.147 228 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 228 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 228 G C 0.066 174.943 174.900 -0.038 0.000 1.005 228 G CA 0.060 45.139 45.100 -0.034 0.000 0.713 228 G HN 0.193 nan 8.290 nan 0.000 0.515 229 L N -0.551 120.645 121.223 -0.044 0.000 2.439 229 L HA 0.411 4.751 4.340 -0.001 0.000 0.261 229 L C 0.886 177.733 176.870 -0.037 0.000 1.153 229 L CA -0.553 54.261 54.840 -0.044 0.000 0.808 229 L CB 1.044 43.072 42.059 -0.052 0.000 1.126 229 L HN 0.243 nan 8.230 nan 0.000 0.460 230 N N 0.869 119.549 118.700 -0.034 0.000 2.800 230 N HA 0.261 5.001 4.740 -0.001 0.000 0.240 230 N C -2.080 173.402 175.510 -0.048 0.000 1.096 230 N CA -1.416 51.611 53.050 -0.039 0.000 0.877 230 N CB 1.303 39.768 38.487 -0.036 0.000 1.138 230 N HN 0.313 nan 8.380 nan 0.000 0.509 231 P HA -0.006 nan 4.420 nan 0.000 0.217 231 P C 1.422 178.676 177.300 -0.077 0.000 1.151 231 P CA 0.714 63.783 63.100 -0.053 0.000 0.828 231 P CB 0.224 31.900 31.700 -0.041 0.000 0.788 232 G N 0.583 109.343 108.800 -0.067 0.000 2.440 232 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 232 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 232 G C 1.689 176.530 174.900 -0.098 0.000 1.154 232 G CA 1.255 46.312 45.100 -0.071 0.000 0.767 232 G HN 0.230 nan 8.290 nan 0.000 0.552 233 K N 1.088 121.429 120.400 -0.098 0.000 2.063 233 K HA 0.074 4.393 4.320 -0.001 0.000 0.208 233 K C 2.629 179.096 176.600 -0.222 0.000 1.048 233 K CA 1.698 57.914 56.287 -0.118 0.000 0.928 233 K CB -0.586 31.866 32.500 -0.081 0.000 0.713 233 K HN 0.201 nan 8.250 nan 0.000 0.442 234 A N 0.117 122.768 122.820 -0.282 0.000 1.897 234 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 234 A C 2.154 179.419 177.584 -0.532 0.000 1.181 234 A CA 1.428 53.109 52.037 -0.594 0.000 0.620 234 A CB -0.556 18.211 19.000 -0.388 0.000 0.821 234 A HN 0.294 nan 8.150 nan 0.000 0.443 235 I N 0.177 120.588 120.570 -0.265 0.000 2.208 235 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 235 I C 2.799 178.813 176.117 -0.172 0.000 1.097 235 I CA 1.466 62.659 61.300 -0.178 0.000 1.363 235 I CB -0.254 37.691 38.000 -0.093 0.000 1.051 235 I HN 0.312 nan 8.210 nan 0.000 0.413 236 A N -0.824 121.903 122.820 -0.157 0.000 2.014 236 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 236 A C 2.210 179.725 177.584 -0.116 0.000 1.163 236 A CA 1.450 53.421 52.037 -0.109 0.000 0.652 236 A CB -0.459 18.493 19.000 -0.080 0.000 0.808 236 A HN 0.372 nan 8.150 nan 0.000 0.449 237 E N -0.139 119.932 120.200 -0.214 0.000 2.216 237 E HA 0.015 4.364 4.350 -0.001 0.000 0.192 237 E C 1.642 178.188 176.600 -0.089 0.000 0.988 237 E CA 0.567 56.855 56.400 -0.186 0.000 0.834 237 E CB -0.240 29.238 29.700 -0.370 0.000 0.772 237 E HN 0.689 nan 8.360 nan 0.000 0.479 238 I N 0.473 120.953 120.570 -0.150 0.000 2.202 238 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 238 I C 2.033 178.142 176.117 -0.013 0.000 1.091 238 I CA 1.113 62.404 61.300 -0.015 0.000 1.368 238 I CB -0.183 37.785 38.000 -0.052 0.000 1.058 238 I HN -0.000 nan 8.210 nan 0.000 0.410 239 K N 0.884 121.257 120.400 -0.045 0.000 2.152 239 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 239 K C 2.076 178.726 176.600 0.084 0.000 1.048 239 K CA 1.275 57.576 56.287 0.023 0.000 0.933 239 K CB -0.105 32.410 32.500 0.025 0.000 0.721 239 K HN 0.318 nan 8.250 nan 0.000 0.447 240 K N 0.293 120.727 120.400 0.057 0.000 2.062 240 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 240 K C 2.119 178.783 176.600 0.107 0.000 1.051 240 K CA 1.148 57.480 56.287 0.075 0.000 0.941 240 K CB -0.025 32.508 32.500 0.055 0.000 0.719 240 K HN 0.135 nan 8.250 nan 0.000 0.440 241 M N 0.132 119.797 119.600 0.108 0.000 2.175 241 M HA -0.083 4.397 4.480 -0.001 0.000 0.264 241 M C 2.164 178.562 176.300 0.164 0.000 1.063 241 M CA 1.182 56.556 55.300 0.122 0.000 1.119 241 M CB -0.048 32.609 32.600 0.094 0.000 1.377 241 M HN 0.103 nan 8.290 nan 0.000 0.415 242 M N -0.329 119.353 119.600 0.137 0.000 2.229 242 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 242 M C 2.394 178.918 176.300 0.374 0.000 1.063 242 M CA 1.480 56.913 55.300 0.223 0.000 1.114 242 M CB -1.101 31.620 32.600 0.201 0.000 1.387 242 M HN 0.320 nan 8.290 nan 0.000 0.420 243 A N 0.074 123.044 122.820 0.249 0.000 1.929 243 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 243 A C 1.195 178.868 177.584 0.148 0.000 1.176 243 A CA 1.603 53.745 52.037 0.176 0.000 0.628 243 A CB -0.581 18.491 19.000 0.121 0.000 0.816 243 A HN 0.509 nan 8.150 nan 0.000 0.444 244 T N -1.793 112.870 114.554 0.182 0.000 3.150 244 T HA 0.577 4.926 4.350 -0.001 0.000 0.383 244 T C -0.782 174.048 174.700 0.218 0.000 1.313 244 T CA -0.551 61.627 62.100 0.130 0.000 1.235 244 T CB -0.206 68.713 68.868 0.085 0.000 1.088 244 T HN 0.590 nan 8.240 nan 0.000 0.556 245 Y N -0.344 119.975 120.300 0.031 0.000 2.562 245 Y HA 0.727 5.276 4.550 -0.001 0.000 0.345 245 Y C -0.842 175.067 175.900 0.015 0.000 1.045 245 Y CA -1.664 56.450 58.100 0.024 0.000 1.028 245 Y CB 1.366 39.845 38.460 0.031 0.000 1.297 245 Y HN 0.038 nan 8.280 nan 0.000 0.463 246 K N 3.017 123.441 120.400 0.041 0.000 2.412 246 K HA 0.113 4.432 4.320 -0.001 0.000 0.281 246 K C -0.030 176.513 176.600 -0.095 0.000 1.027 246 K CA 0.244 56.504 56.287 -0.046 0.000 0.989 246 K CB 0.898 33.406 32.500 0.013 0.000 0.935 246 K HN 1.006 nan 8.250 nan 0.000 0.475 247 E N 0.000 120.113 120.200 -0.145 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 247 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440